N-(2-hydroxyethyl)-N-methyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide;2-(methylamino)ethanol;4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid

C54H70F6N10O9 — CID 167694519

About N-(2-hydroxyethyl)-N-methyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide;2-(methylamino)ethanol;4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid

N-(2-hydroxyethyl)-N-methyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide;2-(methylamino)ethanol;4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid (PubChem CID 167694519) has the molecular formula C54H70F6N10O9 and a molecular weight of 1117.20 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-N-methyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide;2-(methylamino)ethanol;4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: N-(2-hydroxyethyl)-N-methyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide;2-(methylamino)ethanol;4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid
• PubChem CID: 167694519
• Molecular Formula: C54H70F6N10O9
• Molecular Weight: 1117.20 g/mol
• Exact Mass: 1116.52
• IUPAC Name: N-(2-hydroxyethyl)-N-methyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide;2-(methylamino)ethanol;4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid
• SMILES: CNCCO.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(C(=O)N(C)CCO)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(C(=O)O)nc(N2CCOCC2)c1
• InChI: InChI=1S/C27H34F3N5O4.C24H27F3N4O4.C3H9NO/c1-18-3-4-21(31-26(38)35-6-5-19(17-35)16-27(28,29)30)15-22(18)20-13-23(25(37)33(2)7-10-36)32-24(14-20)34-8-11-39-12-9-34;1-15-2-3-18(28-23(34)31-5-4-16(14-31)13-24(25,26)27)12-19(15)17-10-20(22(32)33)29-21(11-17)30-6-8-35-9-7-30;1-4-2-3-5/h3-4,13-15,19,36H,5-12,16-17H2,1-2H3,(H,31,38);2-3,10-12,16H,4-9,13-14H2,1H3,(H,28,34)(H,32,33);4-5H,2-3H2,1H3/t19-;16-;/m00./s1
• InChIKey: XLIKYRFPQXRHLP-SUYYYIOHSA-N
• XLogP: 7.36
• TPSA: 225.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1117.20
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-N-methyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide;2-(methylamino)ethanol;4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid?

The IUPAC name of N-(2-hydroxyethyl)-N-methyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide;2-(methylamino)ethanol;4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid (CID 167694519) is N-(2-hydroxyethyl)-N-methyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide;2-(methylamino)ethanol;4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid.

What is the SMILES notation for N-(2-hydroxyethyl)-N-methyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide;2-(methylamino)ethanol;4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid?

The canonical SMILES for N-(2-hydroxyethyl)-N-methyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide;2-(methylamino)ethanol;4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid is CNCCO.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(C(=O)N(C)CCO)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(C(=O)O)nc(N2CCOCC2)c1.

What is the InChIKey of N-(2-hydroxyethyl)-N-methyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide;2-(methylamino)ethanol;4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid?

The InChIKey is XLIKYRFPQXRHLP-SUYYYIOHSA-N. The full InChI is InChI=1S/C27H34F3N5O4.C24H27F3N4O4.C3H9NO/c1-18-3-4-21(31-26(38)35-6-5-19(17-35)16-27(28,29)30)15-22(18)20-13-23(25(37)33(2)7-10-36)32-24(14-20)34-8-11-39-12-9-34;1-15-2-3-18(28-23(34)31-5-4-16(14-31)13-24(25,26)27)12-19(15)17-10-20(22(32)33)29-21(11-17)30-6-8-35-9-7-30;1-4-2-3-5/h3-4,13-15,19,36H,5-12,16-17H2,1-2H3,(H,31,38);2-3,10-12,16H,4-9,13-14H2,1H3,(H,28,34)(H,32,33);4-5H,2-3H2,1H3/t19-;16-;/m00./s1.

What are the key properties of N-(2-hydroxyethyl)-N-methyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide;2-(methylamino)ethanol;4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid?

N-(2-hydroxyethyl)-N-methyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide;2-(methylamino)ethanol;4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid has a molecular weight of 1117.20 g/mol, XLogP of 7.36, 14 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxyethyl)-N-methyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide;2-(methylamino)ethanol;4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid is sourced from PubChem (CID 167694519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).